benzyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-2-[hexadecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C54H97N3O8 — CID 54118969

About benzyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-2-[hexadecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-2-[hexadecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 54118969) has the molecular formula C54H97N3O8 and a molecular weight of 916.38 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-2-[hexadecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-2-[hexadecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 54118969
• Molecular Formula: C54H97N3O8
• Molecular Weight: 916.38 g/mol
• Exact Mass: 915.73
• IUPAC Name: benzyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-2-[hexadecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C54H97N3O8/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-36-40-57(48(59)39-35-30-28-26-24-22-18-16-14-12-10-8-6-2)53-49(51(61)50(60)47(42-58)65-53)56-52(62)46(41-44(3)4)55-54(63)64-43-45-37-33-32-34-38-45/h32-34,37-38,44,46-47,49-51,53,58,60-61H,5-31,35-36,39-43H2,1-4H3,(H,55,63)(H,56,62)/t46-,47+,49+,50+,51+,53+/m0/s1
• InChIKey: NMHNIAKIHFNFHL-CISKYEDLSA-N
• XLogP: 11.82
• TPSA: 157.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.38
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-2-[hexadecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-2-[hexadecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 54118969) is benzyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-2-[hexadecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-2-[hexadecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-2-[hexadecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-2-[hexadecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is NMHNIAKIHFNFHL-CISKYEDLSA-N. The full InChI is InChI=1S/C54H97N3O8/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-36-40-57(48(59)39-35-30-28-26-24-22-18-16-14-12-10-8-6-2)53-49(51(61)50(60)47(42-58)65-53)56-52(62)46(41-44(3)4)55-54(63)64-43-45-37-33-32-34-38-45/h32-34,37-38,44,46-47,49-51,53,58,60-61H,5-31,35-36,39-43H2,1-4H3,(H,55,63)(H,56,62)/t46-,47+,49+,50+,51+,53+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-2-[hexadecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-2-[hexadecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 916.38 g/mol, XLogP of 11.82, 40 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2R,3R,4R,5S,6R)-2-[hexadecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 54118969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).